From 59711b33532580ff2df92c9bd1ff5b748c7b00f2 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Wed, 1 Oct 2014 13:00:46 +0200
Subject: [PATCH] Fixed bug in replica exchange
I fixed a bug occurring when using replicas with different
Hamiltonians (either lamdba dynamics or plumed -hrex branch).
The acceptance was wrong when using a CV that depends on charges
or masses (if charges or masses were changed in the Hamiltonian,
respectively).
---
src/core/Atoms.cpp | 4 ----
1 file changed, 4 deletions(-)
diff --git a/src/core/Atoms.cpp b/src/core/Atoms.cpp
index f53a705e1..36f1841bd 100644
--- a/src/core/Atoms.cpp
+++ b/src/core/Atoms.cpp
@@ -393,16 +393,12 @@ void Atoms::removeGroup(const std::string&name){
void Atoms::writeBinary(std::ostream&o)const{
o.write(reinterpret_cast<const char*>(&positions[0][0]),natoms*3*sizeof(double));
- o.write(reinterpret_cast<const char*>(&masses[0]),natoms*sizeof(double));
- o.write(reinterpret_cast<const char*>(&charges[0]),natoms*sizeof(double));
o.write(reinterpret_cast<const char*>(&box(0,0)),9*sizeof(double));
o.write(reinterpret_cast<const char*>(&energy),sizeof(double));
}
void Atoms::readBinary(std::istream&i){
i.read(reinterpret_cast<char*>(&positions[0][0]),natoms*3*sizeof(double));
- i.read(reinterpret_cast<char*>(&masses[0]),natoms*sizeof(double));
- i.read(reinterpret_cast<char*>(&charges[0]),natoms*sizeof(double));
i.read(reinterpret_cast<char*>(&box(0,0)),9*sizeof(double));
i.read(reinterpret_cast<char*>(&energy),sizeof(double));
pbc.setBox(box);
--
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